5-bromo-1-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one

C13H10BrFN2O — CID 66489611

IUPAC5-bromo-1-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one
SMILESO=C1c2cnn(-c3ccc(F)cc3)c2CCC1Br
InChIInChI=1S/C13H10BrFN2O/c14-11-5-6-12-10(13(11)18)7-16-17(12)9-3-1-8(15)2-4-9/h1-4,7,11H,5-6H2
InChIKeySVMJIWGZKUONGL-UHFFFAOYSA-N
MW309.14 g/mol
LogP2.90
Rot. Bonds1

About 5-bromo-1-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one

5-bromo-1-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one (PubChem CID 66489611) has the molecular formula C13H10BrFN2O and a molecular weight of 309.14 g/mol. Its IUPAC name is 5-bromo-1-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name5-bromo-1-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one
PubChem CID66489611
Molecular FormulaC13H10BrFN2O
Molecular Weight309.14 g/mol
Exact Mass308.00
IUPAC Name5-bromo-1-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one
SMILESO=C1c2cnn(-c3ccc(F)cc3)c2CCC1Br
InChIInChI=1S/C13H10BrFN2O/c14-11-5-6-12-10(13(11)18)7-16-17(12)9-3-1-8(15)2-4-9/h1-4,7,11H,5-6H2
InChIKeySVMJIWGZKUONGL-UHFFFAOYSA-N
XLogP2.90
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.14
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(6R)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 40771985
(5S)-1-(4-fluorophenyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine
CID 67984654
1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole
CID 158250793
3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one
CID 86723034
1-(4-fluorophenyl)-6-methyl-7H-pyrazolo[5,4-c]pyridin-4-amine
CID 69190761
6-bromo-3-fluoro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 22000390
3-bromo-1-(4-fluorophenyl)pyrrolidin-2-one
CID 63788392
5-fluoro-1-(4-fluorophenyl)pyrazole-4-carboxylic acid
CID 115034303
N,1-bis(4-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
CID 20867242
4-(4-fluorophenyl)-2,5-bis(4-methylsulfonylphenyl)pyridazin-3-one
CID 10185280
(1S,3E,4R)-3-[2-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-2-oxoethylidene]bicyclo[2.2.1]heptan-2-one
CID 67363583
4-bromo-2-(4-fluorophenyl)-5-methoxypyridazin-3-one
CID 1487494

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 5-bromo-1-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one (CID 66489611) is 5-bromo-1-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 5-bromo-1-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 5-bromo-1-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one is O=C1c2cnn(-c3ccc(F)cc3)c2CCC1Br.
What is the InChIKey of 5-bromo-1-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one?
The InChIKey is SVMJIWGZKUONGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O/c14-11-5-6-12-10(13(11)18)7-16-17(12)9-3-1-8(15)2-4-9/h1-4,7,11H,5-6H2.
What are the key properties of 5-bromo-1-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one?
5-bromo-1-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one has a molecular weight of 309.14 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 66489611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).